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3D Shape Diverse Fragment Library

Unique 3D diversity among shaped molecules

1 200 compounds

Enamine has been working on synthesis of new sp3-rich heterocycles and expanding of spirocyclic chemistry already over 16 years. Our own research in this area enabled synthesis of large variety of 3D shaped molecules that are well represented in stock screening collection. Synthesis of derivatized series of aliphatic and sterically hindered cores, often exclusive only for Enamine, led to a number of readily available analogs that is a crucial point in fragment hit optimization and follow-up stage.

Most popular Library Formats available for immediate supply

Option
Catalog ID
Compounds
Plates
Amount
Format

Option

1

Catalog ID

3DF-1200-Y-10

Compounds

1 200

Plates

4

Amount

10 µL of 100 mM DMSO stock solutions

Plates and formats

384-well microplates, Eco qualified Labcyte, 320 compounds per plate

Option

2

Catalog ID

3DF-1200-X-25

Compounds

1 200

Plates

15

Amount

25 µL of 100 mM DMSO stock solutions

Plates and formats

96-well plates, Greiner No. 6501xx, 80 cmpds per plate

Option

3

Catalog ID

3DF-1200-X-50

Compounds

1 200

Plates

15

Amount

50 µL of 100 mM DMSO stock solutions

Plates and formats

96-well plates, 2D-barcoded Matrix microtubes capped with sepraseals

Key features

  • Ro3 compliant dataset was refined with strict MedChem filters (FAF-Drugs3) and F sp 3cut-off 0.35
  • 3D-dimensionality criteria: NPR1≥ 0.15; NPR2≥ 1.15 – value of npr1 (PMI plot 1)
  • K-mean clustering of preselected 8 000 3D fragments has been carried out using NPR1/2 values. Only centroid molecules were included in the library, PMI plot 2

PMI plot 1: green dots correspond to 8 000 compounds indicated as 3D Fragments Set from Enamine in-stock Ro3 compliant molecules (grey dots).

PMI plot 2: distribution of molecules in the library (centroids, blue spots) among of 8 000 of 3D-shaped initial set.

Examples of the molecules in the library

Distribution of ring systems in the library

Molecular Properties

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